Information card for entry 4104133

Structure parameters

• Formula: C30 H26
• Calculated formula: C30 H26
• SMILES: c1(/C=C(c2ccccc2C)/C(=C/c2ccccc2)/c2ccccc2C)ccccc1
• Title of publication: Mesityl Alkyne Substituents for Control of Regiochemistry and Reversibility in Zirconocene Couplings: New Synthetic Strategies for Unsymmetrical Zirconacyclopentadienes and Conjugated Polymers
• Authors of publication: Adam D. Miller; John F. Tannaci; Samuel A. Johnson; Hyuk Lee; Jennifer L. McBee; T. Don Tilley
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 4917 - 4927
• a: 10.4214 ± 0.0015 Å
• b: 7.429 ± 0.0011 Å
• c: 14.284 ± 0.002 Å
• α: 90°
• β: 92.094 ± 0.002°
• γ: 90°
• Cell volume: 1105.1 ± 0.3 ų
• Cell temperature: 146 ± 2 K
• Ambient diffraction temperature: 146 ± 2 K
• Number of distinct elements: 2
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0826
• Residual factor for significantly intense reflections: 0.0556
• Weighted residual factors for significantly intense reflections: 0.1423
• Weighted residual factors for all reflections included in the refinement: 0.1563
• Goodness-of-fit parameter for all reflections included in the refinement: 1.169
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No